USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 181 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 CYS SG : rot -102:sc= 0.211 USER MOD Set 1.2: A 49 CYS SG : rot 117:sc= -0.43 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -1.01 X(o=-1.2,f=-0.85) USER MOD Set 1.4: A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= -0.154 USER MOD Single : A 43 SER OG : rot 55:sc= 0.533 USER MOD Single : A 46 HIS : no HD1:sc= -3.39 K(o=-3.4,f=-3.9!) USER MOD Single : A 51 LYS NZ :NH3+ -161:sc= -0.142 (180deg=-0.756) USER MOD Single : A 56 ASN : amide:sc= -2.72 K(o=-2.7,f=-0.69) USER MOD Single : A 57 HIS : no HD1:sc= -0.307 X(o=-0.31,f=-0.49) USER MOD Single : A 64 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0308) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.069 -7.387 -6.265 1.00 0.00 N ATOM 54 CA TYR A 42 -10.993 -5.984 -5.753 1.00 0.00 C ATOM 55 C TYR A 42 -9.586 -5.451 -5.847 1.00 0.00 C ATOM 56 O TYR A 42 -8.914 -5.279 -4.862 1.00 0.00 O ATOM 57 CB TYR A 42 -11.437 -5.970 -4.279 1.00 0.00 C ATOM 58 CG TYR A 42 -12.934 -6.263 -4.214 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.849 -5.240 -4.348 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.393 -7.550 -4.035 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.200 -5.497 -4.305 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.746 -7.810 -3.991 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.662 -6.785 -4.127 1.00 0.00 C ATOM 64 OH TYR A 42 -17.016 -7.045 -4.084 1.00 0.00 O ATOM 0 HA TYR A 42 -11.644 -5.353 -6.359 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.881 -6.716 -3.710 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.222 -5.001 -3.829 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.502 -4.227 -4.488 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.688 -8.361 -3.928 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.904 -4.685 -4.411 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.093 -8.823 -3.849 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.161 -8.005 -3.953 1.00 0.00 H new ATOM 74 N SER A 43 -9.164 -5.209 -7.043 1.00 0.00 N ATOM 75 CA SER A 43 -7.784 -4.677 -7.258 1.00 0.00 C ATOM 76 C SER A 43 -7.825 -3.188 -7.564 1.00 0.00 C ATOM 77 O SER A 43 -7.793 -2.789 -8.710 1.00 0.00 O ATOM 78 CB SER A 43 -7.176 -5.402 -8.460 1.00 0.00 C ATOM 79 OG SER A 43 -8.195 -5.355 -9.449 1.00 0.00 O ATOM 0 H SER A 43 -9.710 -5.354 -7.892 1.00 0.00 H new ATOM 0 HA SER A 43 -7.193 -4.837 -6.356 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.266 -4.910 -8.803 1.00 0.00 H new ATOM 0 HB3 SER A 43 -6.909 -6.429 -8.212 1.00 0.00 H new ATOM 0 HG SER A 43 -8.471 -4.425 -9.591 1.00 0.00 H new ATOM 85 N CYS A 44 -7.893 -2.386 -6.532 1.00 0.00 N ATOM 86 CA CYS A 44 -7.936 -0.926 -6.760 1.00 0.00 C ATOM 87 C CYS A 44 -6.837 -0.499 -7.729 1.00 0.00 C ATOM 88 O CYS A 44 -5.773 -1.086 -7.764 1.00 0.00 O ATOM 89 CB CYS A 44 -7.707 -0.220 -5.420 1.00 0.00 C ATOM 90 SG CYS A 44 -7.460 1.565 -5.467 1.00 0.00 S ATOM 0 H CYS A 44 -7.920 -2.682 -5.556 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.904 -0.660 -7.184 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.563 -0.427 -4.778 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.836 -0.670 -4.945 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.195 1.832 -5.327 1.00 0.00 H new ATOM 95 N ASP A 45 -7.115 0.521 -8.502 1.00 0.00 N ATOM 96 CA ASP A 45 -6.102 1.014 -9.485 1.00 0.00 C ATOM 97 C ASP A 45 -6.123 2.533 -9.548 1.00 0.00 C ATOM 98 O ASP A 45 -6.284 3.114 -10.602 1.00 0.00 O ATOM 99 CB ASP A 45 -6.458 0.457 -10.872 1.00 0.00 C ATOM 100 CG ASP A 45 -7.879 0.886 -11.241 1.00 0.00 C ATOM 101 OD1 ASP A 45 -8.779 0.147 -10.878 1.00 0.00 O ATOM 102 OD2 ASP A 45 -7.984 1.929 -11.866 1.00 0.00 O ATOM 0 H ASP A 45 -7.997 1.033 -8.495 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.110 0.684 -9.177 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -5.751 0.823 -11.616 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -6.383 -0.630 -10.870 1.00 0.00 H new ATOM 107 N HIS A 46 -5.958 3.150 -8.406 1.00 0.00 N ATOM 108 CA HIS A 46 -5.962 4.636 -8.356 1.00 0.00 C ATOM 109 C HIS A 46 -4.544 5.175 -8.702 1.00 0.00 C ATOM 110 O HIS A 46 -3.558 4.552 -8.363 1.00 0.00 O ATOM 111 CB HIS A 46 -6.355 5.035 -6.896 1.00 0.00 C ATOM 112 CG HIS A 46 -5.830 6.434 -6.536 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.499 7.486 -6.595 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.587 6.813 -6.075 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.821 8.489 -6.222 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.579 8.159 -5.868 1.00 0.00 N ATOM 0 H HIS A 46 -5.821 2.686 -7.508 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.665 5.058 -9.075 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.440 5.014 -6.791 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.953 4.303 -6.196 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.753 6.148 -5.905 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.206 9.498 -6.194 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.823 8.756 -5.532 1.00 0.00 H new ATOM 124 N PRO A 47 -4.463 6.331 -9.376 1.00 0.00 N ATOM 125 CA PRO A 47 -3.165 6.897 -9.734 1.00 0.00 C ATOM 126 C PRO A 47 -2.220 6.922 -8.529 1.00 0.00 C ATOM 127 O PRO A 47 -2.447 7.635 -7.572 1.00 0.00 O ATOM 128 CB PRO A 47 -3.477 8.346 -10.229 1.00 0.00 C ATOM 129 CG PRO A 47 -5.039 8.481 -10.289 1.00 0.00 C ATOM 130 CD PRO A 47 -5.631 7.136 -9.792 1.00 0.00 C ATOM 0 HA PRO A 47 -2.662 6.303 -10.497 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.051 9.086 -9.551 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.036 8.522 -11.210 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.379 9.306 -9.663 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.369 8.695 -11.306 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.319 7.291 -8.961 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.193 6.637 -10.582 1.00 0.00 H new ATOM 138 N GLY A 48 -1.177 6.138 -8.606 1.00 0.00 N ATOM 139 CA GLY A 48 -0.198 6.095 -7.480 1.00 0.00 C ATOM 140 C GLY A 48 -0.652 5.096 -6.413 1.00 0.00 C ATOM 141 O GLY A 48 -0.714 5.420 -5.244 1.00 0.00 O ATOM 0 H GLY A 48 -0.961 5.529 -9.395 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.785 5.813 -7.856 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.098 7.087 -7.039 1.00 0.00 H new ATOM 145 N CYS A 49 -0.966 3.892 -6.840 1.00 0.00 N ATOM 146 CA CYS A 49 -1.419 2.853 -5.863 1.00 0.00 C ATOM 147 C CYS A 49 -0.847 1.489 -6.217 1.00 0.00 C ATOM 148 O CYS A 49 -0.448 1.247 -7.337 1.00 0.00 O ATOM 149 CB CYS A 49 -2.948 2.759 -5.921 1.00 0.00 C ATOM 150 SG CYS A 49 -3.720 1.392 -5.017 1.00 0.00 S ATOM 0 H CYS A 49 -0.928 3.589 -7.813 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.076 3.137 -4.868 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.360 3.693 -5.540 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.244 2.684 -6.967 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.483 1.868 -4.079 1.00 0.00 H new ATOM 155 N ASP A 50 -0.822 0.622 -5.246 1.00 0.00 N ATOM 156 CA ASP A 50 -0.285 -0.737 -5.487 1.00 0.00 C ATOM 157 C ASP A 50 -0.726 -1.679 -4.376 1.00 0.00 C ATOM 158 O ASP A 50 0.086 -2.175 -3.620 1.00 0.00 O ATOM 159 CB ASP A 50 1.251 -0.659 -5.496 1.00 0.00 C ATOM 160 CG ASP A 50 1.722 0.168 -4.297 1.00 0.00 C ATOM 161 OD1 ASP A 50 0.943 0.256 -3.362 1.00 0.00 O ATOM 162 OD2 ASP A 50 2.832 0.665 -4.386 1.00 0.00 O ATOM 0 H ASP A 50 -1.151 0.799 -4.297 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.657 -1.112 -6.440 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.678 -1.661 -5.452 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.598 -0.205 -6.424 1.00 0.00 H new ATOM 167 N LYS A 51 -2.017 -1.911 -4.298 1.00 0.00 N ATOM 168 CA LYS A 51 -2.553 -2.822 -3.241 1.00 0.00 C ATOM 169 C LYS A 51 -3.633 -3.739 -3.814 1.00 0.00 C ATOM 170 O LYS A 51 -4.402 -3.341 -4.666 1.00 0.00 O ATOM 171 CB LYS A 51 -3.172 -1.943 -2.132 1.00 0.00 C ATOM 172 CG LYS A 51 -2.048 -1.424 -1.195 1.00 0.00 C ATOM 173 CD LYS A 51 -1.793 -2.448 -0.082 1.00 0.00 C ATOM 174 CE LYS A 51 -0.677 -1.933 0.830 1.00 0.00 C ATOM 175 NZ LYS A 51 0.534 -1.589 0.031 1.00 0.00 N ATOM 0 H LYS A 51 -2.718 -1.509 -4.920 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.748 -3.444 -2.850 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.707 -1.103 -2.575 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.900 -2.519 -1.560 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.134 -1.256 -1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.335 -0.465 -0.763 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.704 -2.611 0.494 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.512 -3.409 -0.513 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.022 -1.054 1.375 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.427 -2.691 1.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.364 -1.554 0.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.683 -2.311 -0.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.401 -0.661 -0.419 1.00 0.00 H new ATOM 189 N ALA A 52 -3.666 -4.960 -3.324 1.00 0.00 N ATOM 190 CA ALA A 52 -4.686 -5.948 -3.813 1.00 0.00 C ATOM 191 C ALA A 52 -5.638 -6.326 -2.693 1.00 0.00 C ATOM 192 O ALA A 52 -5.373 -6.072 -1.536 1.00 0.00 O ATOM 193 CB ALA A 52 -3.945 -7.213 -4.273 1.00 0.00 C ATOM 0 H ALA A 52 -3.032 -5.314 -2.608 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.257 -5.505 -4.629 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.666 -7.947 -4.633 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.255 -6.958 -5.077 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.388 -7.633 -3.436 1.00 0.00 H new ATOM 199 N PHE A 53 -6.737 -6.929 -3.059 1.00 0.00 N ATOM 200 CA PHE A 53 -7.728 -7.335 -2.022 1.00 0.00 C ATOM 201 C PHE A 53 -8.612 -8.470 -2.514 1.00 0.00 C ATOM 202 O PHE A 53 -8.830 -8.626 -3.699 1.00 0.00 O ATOM 203 CB PHE A 53 -8.624 -6.130 -1.720 1.00 0.00 C ATOM 204 CG PHE A 53 -7.799 -5.041 -1.034 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.513 -5.120 0.315 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.339 -3.950 -1.756 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.784 -4.123 0.935 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.611 -2.957 -1.134 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.335 -3.044 0.208 1.00 0.00 C ATOM 0 H PHE A 53 -6.990 -7.156 -4.021 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.188 -7.672 -1.137 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.058 -5.745 -2.643 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.453 -6.431 -1.079 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.861 -5.966 0.889 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.552 -3.877 -2.812 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.566 -4.191 1.991 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.258 -2.110 -1.703 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.765 -2.265 0.693 1.00 0.00 H new ATOM 219 N VAL A 54 -9.109 -9.247 -1.581 1.00 0.00 N ATOM 220 CA VAL A 54 -9.993 -10.392 -1.950 1.00 0.00 C ATOM 221 C VAL A 54 -11.451 -10.039 -1.677 1.00 0.00 C ATOM 222 O VAL A 54 -12.328 -10.357 -2.456 1.00 0.00 O ATOM 223 CB VAL A 54 -9.608 -11.598 -1.078 1.00 0.00 C ATOM 224 CG1 VAL A 54 -10.455 -12.805 -1.486 1.00 0.00 C ATOM 225 CG2 VAL A 54 -8.129 -11.924 -1.296 1.00 0.00 C ATOM 0 H VAL A 54 -8.939 -9.136 -0.581 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.872 -10.620 -3.009 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.783 -11.364 -0.028 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -10.186 -13.663 -0.870 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -11.511 -12.573 -1.344 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -10.273 -13.039 -2.535 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.850 -12.779 -0.680 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.960 -12.163 -2.346 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -7.522 -11.063 -1.018 1.00 0.00 H new ATOM 235 N ARG A 55 -11.683 -9.380 -0.564 1.00 0.00 N ATOM 236 CA ARG A 55 -13.079 -8.987 -0.208 1.00 0.00 C ATOM 237 C ARG A 55 -13.410 -7.604 -0.761 1.00 0.00 C ATOM 238 O ARG A 55 -12.677 -7.062 -1.563 1.00 0.00 O ATOM 239 CB ARG A 55 -13.190 -8.941 1.324 1.00 0.00 C ATOM 240 CG ARG A 55 -13.042 -10.359 1.883 1.00 0.00 C ATOM 241 CD ARG A 55 -13.443 -10.358 3.360 1.00 0.00 C ATOM 242 NE ARG A 55 -13.431 -11.761 3.866 1.00 0.00 N ATOM 243 CZ ARG A 55 -12.292 -12.329 4.153 1.00 0.00 C ATOM 244 NH1 ARG A 55 -11.538 -11.800 5.077 1.00 0.00 N ATOM 245 NH2 ARG A 55 -11.945 -13.408 3.506 1.00 0.00 N ATOM 0 H ARG A 55 -10.968 -9.100 0.107 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.773 -9.711 -0.634 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.418 -8.292 1.737 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -14.151 -8.520 1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -13.670 -11.052 1.323 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -12.013 -10.701 1.773 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -12.752 -9.743 3.937 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.435 -9.922 3.481 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.306 -12.272 3.987 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.842 -10.956 5.562 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.644 -12.231 5.314 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.561 -13.793 2.790 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.058 -13.866 3.717 1.00 0.00 H new ATOM 259 N ASN A 56 -14.517 -7.051 -0.313 1.00 0.00 N ATOM 260 CA ASN A 56 -14.928 -5.694 -0.799 1.00 0.00 C ATOM 261 C ASN A 56 -14.621 -4.616 0.238 1.00 0.00 C ATOM 262 O ASN A 56 -13.972 -3.633 -0.058 1.00 0.00 O ATOM 263 CB ASN A 56 -16.446 -5.713 -1.039 1.00 0.00 C ATOM 264 CG ASN A 56 -16.893 -4.354 -1.584 1.00 0.00 C ATOM 265 OD1 ASN A 56 -18.024 -3.944 -1.409 1.00 0.00 O ATOM 266 ND2 ASN A 56 -16.039 -3.624 -2.249 1.00 0.00 N ATOM 0 H ASN A 56 -15.149 -7.479 0.364 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.376 -5.466 -1.711 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.704 -6.503 -1.745 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.969 -5.934 -0.109 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -16.322 -2.716 -2.618 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -15.088 -3.961 -2.400 1.00 0.00 H new ATOM 273 N HIS A 57 -15.095 -4.823 1.439 1.00 0.00 N ATOM 274 CA HIS A 57 -14.845 -3.823 2.517 1.00 0.00 C ATOM 275 C HIS A 57 -13.413 -3.305 2.481 1.00 0.00 C ATOM 276 O HIS A 57 -13.188 -2.112 2.468 1.00 0.00 O ATOM 277 CB HIS A 57 -15.096 -4.501 3.872 1.00 0.00 C ATOM 278 CG HIS A 57 -16.454 -5.206 3.839 1.00 0.00 C ATOM 279 ND1 HIS A 57 -16.616 -6.444 3.809 1.00 0.00 N ATOM 280 CD2 HIS A 57 -17.728 -4.668 3.832 1.00 0.00 C ATOM 281 CE1 HIS A 57 -17.846 -6.753 3.783 1.00 0.00 C ATOM 282 NE2 HIS A 57 -18.639 -5.680 3.795 1.00 0.00 N ATOM 0 H HIS A 57 -15.642 -5.637 1.718 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.514 -2.975 2.368 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -14.305 -5.220 4.084 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.077 -3.761 4.672 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -17.963 -3.614 3.853 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -18.210 -7.769 3.754 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -19.658 -5.631 3.780 1.00 0.00 H new ATOM 290 N ASP A 58 -12.464 -4.202 2.469 1.00 0.00 N ATOM 291 CA ASP A 58 -11.049 -3.747 2.434 1.00 0.00 C ATOM 292 C ASP A 58 -10.866 -2.664 1.374 1.00 0.00 C ATOM 293 O ASP A 58 -10.223 -1.662 1.609 1.00 0.00 O ATOM 294 CB ASP A 58 -10.157 -4.950 2.089 1.00 0.00 C ATOM 295 CG ASP A 58 -10.651 -6.180 2.853 1.00 0.00 C ATOM 296 OD1 ASP A 58 -11.262 -5.965 3.888 1.00 0.00 O ATOM 297 OD2 ASP A 58 -10.390 -7.264 2.359 1.00 0.00 O ATOM 0 H ASP A 58 -12.605 -5.212 2.482 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.776 -3.335 3.406 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.182 -5.140 1.016 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.121 -4.736 2.351 1.00 0.00 H new ATOM 302 N LEU A 59 -11.443 -2.892 0.225 1.00 0.00 N ATOM 303 CA LEU A 59 -11.325 -1.896 -0.868 1.00 0.00 C ATOM 304 C LEU A 59 -11.960 -0.577 -0.426 1.00 0.00 C ATOM 305 O LEU A 59 -11.522 0.484 -0.808 1.00 0.00 O ATOM 306 CB LEU A 59 -12.083 -2.469 -2.110 1.00 0.00 C ATOM 307 CG LEU A 59 -11.336 -2.126 -3.426 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.259 -0.599 -3.586 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.896 -2.739 -3.415 1.00 0.00 C ATOM 0 H LEU A 59 -11.989 -3.724 0.000 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.280 -1.709 -1.115 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.180 -3.550 -2.014 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.093 -2.060 -2.144 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.883 -2.552 -4.267 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.734 -0.356 -4.510 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.267 -0.186 -3.621 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.721 -0.171 -2.740 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.387 -2.488 -4.346 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.334 -2.333 -2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.963 -3.823 -3.318 1.00 0.00 H new ATOM 321 N ILE A 60 -12.983 -0.674 0.383 1.00 0.00 N ATOM 322 CA ILE A 60 -13.645 0.561 0.852 1.00 0.00 C ATOM 323 C ILE A 60 -12.741 1.301 1.822 1.00 0.00 C ATOM 324 O ILE A 60 -12.474 2.472 1.652 1.00 0.00 O ATOM 325 CB ILE A 60 -14.952 0.184 1.559 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.775 -0.726 0.652 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.762 1.470 1.825 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.129 -1.026 1.313 1.00 0.00 C ATOM 0 H ILE A 60 -13.379 -1.547 0.731 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.853 1.208 -0.000 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.728 -0.328 2.495 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -15.929 -0.248 -0.316 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.236 -1.655 0.466 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.695 1.215 2.328 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.181 2.142 2.457 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -15.983 1.963 0.878 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.715 -1.676 0.663 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -16.965 -1.522 2.270 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.669 -0.093 1.476 1.00 0.00 H new ATOM 340 N ARG A 61 -12.285 0.604 2.823 1.00 0.00 N ATOM 341 CA ARG A 61 -11.395 1.259 3.809 1.00 0.00 C ATOM 342 C ARG A 61 -10.074 1.635 3.143 1.00 0.00 C ATOM 343 O ARG A 61 -9.414 2.569 3.549 1.00 0.00 O ATOM 344 CB ARG A 61 -11.114 0.258 4.969 1.00 0.00 C ATOM 345 CG ARG A 61 -12.206 0.379 6.047 1.00 0.00 C ATOM 346 CD ARG A 61 -11.748 -0.370 7.302 1.00 0.00 C ATOM 347 NE ARG A 61 -10.474 0.236 7.787 1.00 0.00 N ATOM 348 CZ ARG A 61 -10.082 0.019 9.013 1.00 0.00 C ATOM 349 NH1 ARG A 61 -10.643 -0.941 9.696 1.00 0.00 N ATOM 350 NH2 ARG A 61 -9.139 0.770 9.515 1.00 0.00 N ATOM 0 H ARG A 61 -12.489 -0.380 2.997 1.00 0.00 H new ATOM 0 HA ARG A 61 -11.873 2.160 4.193 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -11.085 -0.761 4.582 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.136 0.461 5.406 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -12.391 1.428 6.280 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -13.145 -0.037 5.681 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -12.513 -0.311 8.077 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -11.602 -1.427 7.078 1.00 0.00 H new ATOM 0 HE ARG A 61 -9.912 0.817 7.164 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -11.376 -1.509 9.271 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -10.348 -1.124 10.655 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -8.722 1.511 8.951 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.819 0.616 10.471 1.00 0.00 H new ATOM 364 N HIS A 62 -9.711 0.892 2.129 1.00 0.00 N ATOM 365 CA HIS A 62 -8.443 1.188 1.424 1.00 0.00 C ATOM 366 C HIS A 62 -8.605 2.411 0.513 1.00 0.00 C ATOM 367 O HIS A 62 -7.779 3.302 0.512 1.00 0.00 O ATOM 368 CB HIS A 62 -8.058 -0.046 0.571 1.00 0.00 C ATOM 369 CG HIS A 62 -7.032 0.355 -0.494 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.794 0.313 -0.343 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.238 0.907 -1.742 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.187 0.787 -1.347 1.00 0.00 C ATOM 373 NE2 HIS A 62 -6.026 1.202 -2.299 1.00 0.00 N ATOM 0 H HIS A 62 -10.239 0.099 1.765 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.664 1.406 2.154 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.645 -0.826 1.210 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.946 -0.461 0.095 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.329 -0.057 0.486 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.200 1.078 -2.203 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.112 0.849 -1.425 1.00 0.00 H new ATOM 381 N LYS A 63 -9.667 2.426 -0.242 1.00 0.00 N ATOM 382 CA LYS A 63 -9.901 3.569 -1.153 1.00 0.00 C ATOM 383 C LYS A 63 -9.900 4.892 -0.386 1.00 0.00 C ATOM 384 O LYS A 63 -9.571 5.927 -0.934 1.00 0.00 O ATOM 385 CB LYS A 63 -11.274 3.365 -1.818 1.00 0.00 C ATOM 386 CG LYS A 63 -11.466 4.387 -2.971 1.00 0.00 C ATOM 387 CD LYS A 63 -10.885 3.812 -4.288 1.00 0.00 C ATOM 388 CE LYS A 63 -11.947 2.953 -4.993 1.00 0.00 C ATOM 389 NZ LYS A 63 -11.405 2.394 -6.264 1.00 0.00 N ATOM 0 H LYS A 63 -10.379 1.696 -0.265 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.105 3.612 -1.896 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.352 2.349 -2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.066 3.486 -1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.525 4.611 -3.098 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.970 5.325 -2.723 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -10.568 4.624 -4.942 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -10.001 3.211 -4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.262 2.142 -4.337 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.831 3.555 -5.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.135 1.816 -6.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -11.127 3.173 -6.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -10.575 1.803 -6.057 1.00 0.00 H new ATOM 403 N LYS A 64 -10.265 4.838 0.869 1.00 0.00 N ATOM 404 CA LYS A 64 -10.286 6.090 1.672 1.00 0.00 C ATOM 405 C LYS A 64 -8.985 6.865 1.491 1.00 0.00 C ATOM 406 O LYS A 64 -8.980 8.080 1.469 1.00 0.00 O ATOM 407 CB LYS A 64 -10.442 5.716 3.160 1.00 0.00 C ATOM 408 CG LYS A 64 -11.904 5.324 3.429 1.00 0.00 C ATOM 409 CD LYS A 64 -12.057 4.820 4.888 1.00 0.00 C ATOM 410 CE LYS A 64 -12.288 6.012 5.830 1.00 0.00 C ATOM 411 NZ LYS A 64 -13.698 6.485 5.736 1.00 0.00 N ATOM 0 H LYS A 64 -10.545 3.992 1.365 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.116 6.714 1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -9.778 4.889 3.411 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.156 6.557 3.791 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.556 6.181 3.261 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.215 4.546 2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -12.893 4.124 4.956 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -11.163 4.275 5.190 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -12.063 5.721 6.856 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -11.608 6.824 5.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -13.885 7.173 6.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -13.852 6.937 4.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.343 5.676 5.837 1.00 0.00 H new